1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C34H37FN6O2 — CID 171611822

IUPAC1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3nc(-c4cccc5cccc(C)c45)c(F)cc23)[C@H](C)C1
InChIInChI=1S/C34H37FN6O2/c1-4-28(42)39-17-18-41(23(3)20-39)32-26-19-27(35)30(25-12-6-11-24-10-5-9-22(2)29(24)25)36-31(26)37-33(38-32)43-21-34-13-7-15-40(34)16-8-14-34/h4-6,9-12,19,23H,1,7-8,13-18,20-21H2,2-3H3/t23-/m1/s1
InChIKeyHDPQEXDBJBLZIR-HSZRJFAPSA-N
MW580.71 g/mol
LogP5.52
Rot. Bonds6

About 1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 171611822) has the molecular formula C34H37FN6O2 and a molecular weight of 580.71 g/mol. Its IUPAC name is 1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID171611822
Molecular FormulaC34H37FN6O2
Molecular Weight580.71 g/mol
Exact Mass580.30
IUPAC Name1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3nc(-c4cccc5cccc(C)c45)c(F)cc23)[C@H](C)C1
InChIInChI=1S/C34H37FN6O2/c1-4-28(42)39-17-18-41(23(3)20-39)32-26-19-27(35)30(25-12-6-11-24-10-5-9-22(2)29(24)25)36-31(26)37-33(38-32)43-21-34-13-7-15-40(34)16-8-14-34/h4-6,9-12,19,23H,1,7-8,13-18,20-21H2,2-3H3/t23-/m1/s1
InChIKeyHDPQEXDBJBLZIR-HSZRJFAPSA-N
XLogP5.52
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(3R)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 171611904
1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 167139286
1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 171611920
1-[(3R)-4-[7-(2-cyclopropyl-6-nitrosophenyl)-6-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 167510653
7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidine
CID 170362307
1-[(3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 165388997
1-[(1R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 167139472
1-[(3R)-4-[6-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-1,8-naphthyridin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 171611858
1-[(2R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171412950
1-[(1R,5S)-6-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 175982469
2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 166489793
1-[(3R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 176874737

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 171611822) is 1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3nc(-c4cccc5cccc(C)c45)c(F)cc23)[C@H](C)C1.
What is the InChIKey of 1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is HDPQEXDBJBLZIR-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H37FN6O2/c1-4-28(42)39-17-18-41(23(3)20-39)32-26-19-27(35)30(25-12-6-11-24-10-5-9-22(2)29(24)25)36-31(26)37-33(38-32)43-21-34-13-7-15-40(34)16-8-14-34/h4-6,9-12,19,23H,1,7-8,13-18,20-21H2,2-3H3/t23-/m1/s1.
What are the key properties of 1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 580.71 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-[6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171611822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).